6-methyl-4-methylsulfanyl-9-oxa-15-thia-3,5-diazatricyclo[14.4.0.02,7]icosa-1(20),3,6,16,18-pentaen-8-one

C18H22N2O2S2 — CID 10044215

IUPAC6-methyl-4-methylsulfanyl-9-oxa-15-thia-3,5-diazatricyclo[14.4.0.02,7]icosa-1(20),3,6,16,18-pentaen-8-one
SMILESCSC1=NC2C(=C(C)N1)C(=O)OCCCCCSc1ccccc12
InChIInChI=1S/C18H22N2O2S2/c1-12-15-16(20-18(19-12)23-2)13-8-4-5-9-14(13)24-11-7-3-6-10-22-17(15)21/h4-5,8-9,16H,3,6-7,10-11H2,1-2H3,(H,19,20)
InChIKeyWTLRCBMJOQVEEU-UHFFFAOYSA-N
MW362.52 g/mol
LogP4.14
Rot. Bonds

About 6-methyl-4-methylsulfanyl-9-oxa-15-thia-3,5-diazatricyclo[14.4.0.02,7]icosa-1(20),3,6,16,18-pentaen-8-one

6-methyl-4-methylsulfanyl-9-oxa-15-thia-3,5-diazatricyclo[14.4.0.02,7]icosa-1(20),3,6,16,18-pentaen-8-one (PubChem CID 10044215) has the molecular formula C18H22N2O2S2 and a molecular weight of 362.52 g/mol. Its IUPAC name is 6-methyl-4-methylsulfanyl-9-oxa-15-thia-3,5-diazatricyclo[14.4.0.02,7]icosa-1(20),3,6,16,18-pentaen-8-one.

Molecular Properties

Compound Name6-methyl-4-methylsulfanyl-9-oxa-15-thia-3,5-diazatricyclo[14.4.0.02,7]icosa-1(20),3,6,16,18-pentaen-8-one
PubChem CID10044215
Molecular FormulaC18H22N2O2S2
Molecular Weight362.52 g/mol
Exact Mass362.11
IUPAC Name6-methyl-4-methylsulfanyl-9-oxa-15-thia-3,5-diazatricyclo[14.4.0.02,7]icosa-1(20),3,6,16,18-pentaen-8-one
SMILESCSC1=NC2C(=C(C)N1)C(=O)OCCCCCSc1ccccc12
InChIInChI=1S/C18H22N2O2S2/c1-12-15-16(20-18(19-12)23-2)13-8-4-5-9-14(13)24-11-7-3-6-10-22-17(15)21/h4-5,8-9,16H,3,6-7,10-11H2,1-2H3,(H,19,20)
InChIKeyWTLRCBMJOQVEEU-UHFFFAOYSA-N
XLogP4.14
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.52
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 6-methyl-4-methylsulfanyl-9-oxa-15-thia-3,5-diazatricyclo[14.4.0.02,7]icosa-1(20),3,6,16,18-pentaen-8-one with MolForge

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Launch Full Analysis

Related Compounds

2-((5-(Ethoxycarbonyl)-4-methyl-6-phenyl-1,6-dihydropyrimidin-2-yl)thio)acetic acid
CID 657851
6-Methyl-4-methylsulfanyl-17-nitro-9-oxa-15-thia-3,5-diazatricyclo[14.4.0.02,7]icosa-1(16),3,6,17,19-pentaen-8-one
CID 9931234
6-Methyl-4-methylsulfanyl-19-nitro-9-oxa-15-thia-3,5-diazatricyclo[14.4.0.02,7]icosa-1(16),3,6,17,19-pentaen-8-one
CID 10024378
Ethyl 2-(2-ethoxy-2-oxoethyl)sulfanyl-6-methyl-4-phenyl-1,4-dihydropyrimidine-5-carboxylate
CID 5183677
Ethyl 6-methyl-2-methylsulfanyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyrimidine-5-carboxylate
CID 14097255
ethyl 4-methyl-2-(methylamino)-6-phenyl-6H-1,3-thiazine-5-carboxylate
CID 135455119
Ethyl 1,4-dimethyl-2-(methylsulfanyl)-6-phenyl-1,6-dihydro-5-pyrimidinecarboxylate
CID 3934007
4-Methyl-2-methylsulfanyl-6-phenyl-1,6-dihydro-pyrimidine-5-carboxylic acid ethyl ester
CID 9549358
methyl (4R)-6-methyl-2-methylsulfanyl-4-(2-methylsulfanylphenyl)-1,4-dihydropyrimidine-5-carboxylate
CID 15758668
methyl (4S)-6-methyl-2-methylsulfanyl-4-(2-methylsulfanylphenyl)-1,4-dihydropyrimidine-5-carboxylate
CID 15758669
Ethyl 2-butylsulfanyl-6-methyl-4-naphthalen-1-yl-1,4-dihydropyrimidine-5-carboxylate
CID 25187362
Ethyl 4-(4-fluorophenyl)-6-methyl-2-pentylsulfanyl-1,4-dihydropyrimidine-5-carboxylate
CID 25187364

Frequently Asked Questions

What is the IUPAC name of 6-methyl-4-methylsulfanyl-9-oxa-15-thia-3,5-diazatricyclo[14.4.0.02,7]icosa-1(20),3,6,16,18-pentaen-8-one?
The IUPAC name of 6-methyl-4-methylsulfanyl-9-oxa-15-thia-3,5-diazatricyclo[14.4.0.02,7]icosa-1(20),3,6,16,18-pentaen-8-one (CID 10044215) is 6-methyl-4-methylsulfanyl-9-oxa-15-thia-3,5-diazatricyclo[14.4.0.02,7]icosa-1(20),3,6,16,18-pentaen-8-one.
What is the SMILES notation for 6-methyl-4-methylsulfanyl-9-oxa-15-thia-3,5-diazatricyclo[14.4.0.02,7]icosa-1(20),3,6,16,18-pentaen-8-one?
The canonical SMILES for 6-methyl-4-methylsulfanyl-9-oxa-15-thia-3,5-diazatricyclo[14.4.0.02,7]icosa-1(20),3,6,16,18-pentaen-8-one is CSC1=NC2C(=C(C)N1)C(=O)OCCCCCSc1ccccc12.
What is the InChIKey of 6-methyl-4-methylsulfanyl-9-oxa-15-thia-3,5-diazatricyclo[14.4.0.02,7]icosa-1(20),3,6,16,18-pentaen-8-one?
The InChIKey is WTLRCBMJOQVEEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O2S2/c1-12-15-16(20-18(19-12)23-2)13-8-4-5-9-14(13)24-11-7-3-6-10-22-17(15)21/h4-5,8-9,16H,3,6-7,10-11H2,1-2H3,(H,19,20).
What are the key properties of 6-methyl-4-methylsulfanyl-9-oxa-15-thia-3,5-diazatricyclo[14.4.0.02,7]icosa-1(20),3,6,16,18-pentaen-8-one?
6-methyl-4-methylsulfanyl-9-oxa-15-thia-3,5-diazatricyclo[14.4.0.02,7]icosa-1(20),3,6,16,18-pentaen-8-one has a molecular weight of 362.52 g/mol, XLogP of 4.14, 0 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-4-methylsulfanyl-9-oxa-15-thia-3,5-diazatricyclo[14.4.0.02,7]icosa-1(20),3,6,16,18-pentaen-8-one is sourced from PubChem (CID 10044215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).